[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid

C22H24ClN3O4S — CID 66925273

IUPAC[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(Cc1cc(-c2ccccc2Cl)n(S(=O)(=O)c2cccnc2)c1)C(=O)O
InChIInChI=1S/C22H24ClN3O4S/c1-22(2,3)15-25(21(27)28)13-16-11-20(18-8-4-5-9-19(18)23)26(14-16)31(29,30)17-7-6-10-24-12-17/h4-12,14H,13,15H2,1-3H3,(H,27,28)
InChIKeyQISIGTWUZXBLGX-UHFFFAOYSA-N
MW461.97 g/mol
LogP4.97
Rot. Bonds6

About [5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid

[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid (PubChem CID 66925273) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is [5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
PubChem CID66925273
Molecular FormulaC22H24ClN3O4S
Molecular Weight461.97 g/mol
Exact Mass461.12
IUPAC Name[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(Cc1cc(-c2ccccc2Cl)n(S(=O)(=O)c2cccnc2)c1)C(=O)O
InChIInChI=1S/C22H24ClN3O4S/c1-22(2,3)15-25(21(27)28)13-16-11-20(18-8-4-5-9-19(18)23)26(14-16)31(29,30)17-7-6-10-24-12-17/h4-12,14H,13,15H2,1-3H3,(H,27,28)
InChIKeyQISIGTWUZXBLGX-UHFFFAOYSA-N
XLogP4.97
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of [5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid (CID 66925273) is [5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for [5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for [5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid is CC(C)(C)CN(Cc1cc(-c2ccccc2Cl)n(S(=O)(=O)c2cccnc2)c1)C(=O)O.
What is the InChIKey of [5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is QISIGTWUZXBLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c1-22(2,3)15-25(21(27)28)13-16-11-20(18-8-4-5-9-19(18)23)26(14-16)31(29,30)17-7-6-10-24-12-17/h4-12,14H,13,15H2,1-3H3,(H,27,28).
What are the key properties of [5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 461.97 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 66925273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).